(2S,4R)-4-amino-N-ethyl-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 689061
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1oc(cc1)Sc1ccc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)Sc1ccc(cc1)C)N
• InChI: InChI=1S/C19H25N3O2S/c1-3-21-19(23)17-10-14(20)11-22(17)12-15-6-9-18(24-15)25-16-7-4-13(2)5-8-16/h4-9,14,17H,3,10-12,20H2,1-2H3,(H,21,23)/t14-,17+/m1/s1
• InChIKey: YPATWGCRHGRBEA-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-({5-[(4-methylphenyl)thio]-2-furyl}methyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.779066
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.62309474
• LogD (pH = 7.4): 0.44358128
• Log P: 2.38105
• 摩尔折射率: 101.784 cm^3
• 极化性: 39.861202 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.45
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6